GENERAL INFO

Title: 000298435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -991.992085005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2202 -120.6550 -116.1308 -19.1740 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -991.992083466 Eh
Zero-point correction 0.254653 Eh
Thermal correction to Energy 0.272898 Eh
Thermal correction to Enthalpy 0.273843 Eh
Thermal correction to Gibbs Free Energy 0.206295 Eh
Sum of electronic and zero-point Energies -991.737430 Eh
Sum of electronic and thermal Energies -991.719185 Eh
Sum of electronic and thermal Enthalpies -991.718241 Eh
Sum of electronic and thermal Free Energies -991.785789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9860 -120.8890 -116.1308 -18.8809 -0.0007 0.0001

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